8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione

C21H17N5O2S — CID 2917677

IUPAC8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3c4ccccc4nc4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C21H17N5O2S/c1-24-16-18(25(2)21(28)26(3)19(16)27)23-20(24)29-17-12-8-4-6-10-14(12)22-15-11-7-5-9-13(15)17/h4-11H,1-3H3
InChIKeyFTNCBSDIFAZMFY-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.82
Rot. Bonds2

About 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione

8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 2917677) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID2917677
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Sc3c4ccccc4nc4ccccc34)n2C)n(C)c1=O
InChIInChI=1S/C21H17N5O2S/c1-24-16-18(25(2)21(28)26(3)19(16)27)23-20(24)29-17-12-8-4-6-10-14(12)22-15-11-7-5-9-13(15)17/h4-11H,1-3H3
InChIKeyFTNCBSDIFAZMFY-UHFFFAOYSA-N
XLogP2.82
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione (CID 2917677) is 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Sc3c4ccccc4nc4ccccc34)n2C)n(C)c1=O.
What is the InChIKey of 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is FTNCBSDIFAZMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-24-16-18(25(2)21(28)26(3)19(16)27)23-20(24)29-17-12-8-4-6-10-14(12)22-15-11-7-5-9-13(15)17/h4-11H,1-3H3.
What are the key properties of 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione?
8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 403.47 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acridin-9-ylsulfanyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 2917677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).